| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA607551
Max Phase: Preclinical
Molecular Formula: C17H10N2O7
Molecular Weight: 354.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CN1C(=O)c2ccc(C(=O)c3cccc([N+](=O)[O-])c3)cc2C1=O
Standard InChI: InChI=1S/C17H10N2O7/c20-14(21)8-18-16(23)12-5-4-10(7-13(12)17(18)24)15(22)9-2-1-3-11(6-9)19(25)26/h1-7H,8H2,(H,20,21)
Standard InChI Key: CIMHDBDMKDNVCC-UHFFFAOYSA-N
Associated Targets(Human)
Lysophosphatidic acid receptor Edg-7 471 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 354.27 | Molecular Weight (Monoisotopic): 354.0488 | AlogP: 1.51 | #Rotatable Bonds: 5 |
| Polar Surface Area: 134.89 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.47 | CX Basic pKa: | CX LogP: 1.79 | CX LogD: -1.72 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.37 | Np Likeness Score: -1.09 |
References
| 1. Fells JI, Tsukahara R, Liu J, Tigyi G, Parrill AL.. (2009) Structure-based drug design identifies novel LPA3 antagonists., 17 (21): [PMID:19800804] [10.1016/j.bmc.2009.09.022] |
Source
Source(1):